5-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-propan-2-yloxypentanoic acid

C24H28F3NO5 — CID 20777290

IUPAC5-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-propan-2-yloxypentanoic acid
SMILESCOc1ccc(CCCC(OC(C)C)C(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H28F3NO5/c1-15(2)33-21(23(30)31)6-4-5-16-9-12-20(32-3)19(13-16)22(29)28-14-17-7-10-18(11-8-17)24(25,26)27/h7-13,15,21H,4-6,14H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyBSBDRIXXZKJXER-UHFFFAOYSA-N
MW467.48 g/mol
LogP4.84
Rot. Bonds11

About 5-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-propan-2-yloxypentanoic acid

5-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-propan-2-yloxypentanoic acid (PubChem CID 20777290) has the molecular formula C24H28F3NO5 and a molecular weight of 467.48 g/mol. Its IUPAC name is 5-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-propan-2-yloxypentanoic acid.

Molecular Properties

Compound Name5-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-propan-2-yloxypentanoic acid
PubChem CID20777290
Molecular FormulaC24H28F3NO5
Molecular Weight467.48 g/mol
Exact Mass467.19
IUPAC Name5-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-propan-2-yloxypentanoic acid
SMILESCOc1ccc(CCCC(OC(C)C)C(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H28F3NO5/c1-15(2)33-21(23(30)31)6-4-5-16-9-12-20(32-3)19(13-16)22(29)28-14-17-7-10-18(11-8-17)24(25,26)27/h7-13,15,21H,4-6,14H2,1-3H3,(H,28,29)(H,30,31)
InChIKeyBSBDRIXXZKJXER-UHFFFAOYSA-N
XLogP4.84
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-propan-2-yloxypentanoic acid?
The IUPAC name of 5-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-propan-2-yloxypentanoic acid (CID 20777290) is 5-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-propan-2-yloxypentanoic acid.
What is the SMILES notation for 5-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-propan-2-yloxypentanoic acid?
The canonical SMILES for 5-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-propan-2-yloxypentanoic acid is COc1ccc(CCCC(OC(C)C)C(=O)O)cc1C(=O)NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-propan-2-yloxypentanoic acid?
The InChIKey is BSBDRIXXZKJXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO5/c1-15(2)33-21(23(30)31)6-4-5-16-9-12-20(32-3)19(13-16)22(29)28-14-17-7-10-18(11-8-17)24(25,26)27/h7-13,15,21H,4-6,14H2,1-3H3,(H,28,29)(H,30,31).
What are the key properties of 5-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-propan-2-yloxypentanoic acid?
5-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-propan-2-yloxypentanoic acid has a molecular weight of 467.48 g/mol, XLogP of 4.84, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-methoxy-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]-2-propan-2-yloxypentanoic acid is sourced from PubChem (CID 20777290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).